NP-MRD: Showing NP-Card for 6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid (NP0306183)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 22:30:05 UTC

Updated at

2022-09-10 22:30:05 UTC

NP-MRD ID

NP0306183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid

Description

6-[11-(Furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid is found in Spongia officinalis. Based on a literature review very few articles have been published on 6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200302D          

 30 30  0  0  0  0            999 V2000
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 64 64  0  0  0  0  0  0  0  0999 V2000
   -2.5320   -3.3265   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805   -2.0284   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860   -1.6448   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -0.4472    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -0.7541    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.5421    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730    1.1812    2.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0197    2.3655    2.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585    2.4128    1.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5400    1.3371    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -1.3103    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.8833   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.0124   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    1.2388   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    2.0319   -2.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    1.8557   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    2.3037   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    1.1390   -1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946    0.7377   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    1.3873   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911    0.6338    1.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1048   -0.6735    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -1.0232    1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -2.4775    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -0.1893    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5108   -0.6952    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518    1.1532    2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -0.4162   -1.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680   -0.8464   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.0318   -2.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -3.7528   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219   -3.1617   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -4.0196   -0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.2680   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    0.1650    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    0.1738   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -1.4141    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -1.2393    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    0.8718    3.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9634    3.0833    3.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0136    1.1062   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -2.0264    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -0.4510    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1088   -0.4839    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -1.7906   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -0.3760   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    3.0270   -2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    2.0869   -2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856    1.3926   -3.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    2.8287   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    1.3161    0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    3.0865   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    2.7377   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    0.5283   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    1.6058   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    2.3860    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    1.3513    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    0.5775    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -1.5075    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7470   -2.6526    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -2.7562    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -3.0759    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119    1.8745    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -1.8080   -2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 27  1  0
 25 26  2  0
 19 28  1  0
 28 30  1  0
 28 29  2  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 10  2  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 24 62  1  0
 27 63  1  0
 30 64  1  0
 13 46  1  0
 12 44  1  0
 12 45  1  0
 11 42  1  0
 11 43  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
 10 41  1  0
  8 40  1  0
  7 39  1  0
M  END


  Mrv1652309112200302D          

 30 30  0  0  0  0            999 V2000
    4.1401    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    8.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    9.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   10.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   11.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   12.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    8.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    8.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    7.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC=C(CCC=C(C)C(O)=O)C(O)=O)=CCCC(C)=CCCC1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O5/c1-19(10-5-13-22-16-17-30-18-22)8-4-9-20(2)11-6-14-23(25(28)29)15-7-12-21(3)24(26)27/h9-10,12,14,16-18H,4-8,11,13,15H2,1-3H3,(H,26,27)(H,28,29)

> <INCHI_KEY>
PDLLQHLQXNHVGF-UHFFFAOYSA-N

> <FORMULA>
C25H34O5

> <MOLECULAR_WEIGHT>
414.542

> <EXACT_MASS>
414.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53946098682455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid

> <JCHEM_LOGP>
6.649155023666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.058393528729599

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.340340837217273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7866366708229147

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
122.25739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.728  10.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.395  11.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.061  10.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.061   9.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.727   8.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.061   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.395  12.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.728  13.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.728  15.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.062  15.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.062  17.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.396  18.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.396  19.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.729  20.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.063  19.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.729  22.100   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.396  22.870   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.063  22.870   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.396  15.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.729  15.940   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      10.396  13.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Value	Source
6-[11-(Furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioate	Generator

Chemical Formula

C₂₅H₃₄O₅

Average Mass

414.5420 Da

Monoisotopic Mass

414.24062 Da

IUPAC Name

6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid

Traditional Name

6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid

CAS Registry Number

Not Available

SMILES

CC(CCC=C(CCC=C(C)C(O)=O)C(O)=O)=CCCC(C)=CCCC1=COC=C1

InChI Identifier

InChI=1S/C25H34O5/c1-19(10-5-13-22-16-17-30-18-22)8-4-9-20(2)11-6-14-23(25(28)29)15-7-12-21(3)24(26)27/h9-10,12,14,16-18H,4-8,11,13,15H2,1-3H3,(H,26,27)(H,28,29)

InChI Key

PDLLQHLQXNHVGF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Spongia officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long-chain fatty acid
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Unsaturated fatty acid
Fatty acid
Fatty acyl
Heteroaromatic compound
Furan
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.65	ChemAxon
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	122.26 m³·mol⁻¹	ChemAxon
Polarizability	47.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85095831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid (NP0306183)

MOL for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

3D MOL for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

3D SDF for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

3D-SDF for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

PDB for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

3D PDB for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

SMILES for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

INCHI for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

Structure for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)

3D Structure for NP0306183 (6-[11-(furan-3-yl)-4,8-dimethylundeca-4,8-dien-1-ylidene]-2-methylhept-2-enedioic acid)